- InChI
- InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-15-20-24-22(23)19-18-21-16-13-12-14-17-21/h12-14,16-17H,2-10,18-20H2,1H3
- InChI Key
- VYQJQWHZRWGBSG-UHFFFAOYSA-N
- Formula
- C22H32O2
- SMILES
- CCCCCCCCCCC#CCOC(=O)CCc1ccccc1
- Molecular Weight1
- 328.49
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8578 | Relay (1.0) Calculated Property | |
| ΔfG° | 139.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -293.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.697 | Crippen Calculated Property | |
| McVol | 295.920 | ml/mol | McGowan Calculated Property |
| Pc | 1245.09 | kPa | Joback Calculated Property |
| Inp | [2428.00; 2428.00] |
|
|
| Inp | 2428.00 | NIST | |
| Inp | 2428.00 | NIST | |
| Tboil | 631.20 | K | Relay (1.0) Calculated Property |
| Tc | 846.60 | K | Relay (1.0) Calculated Property |
| Tfus | 279.89 | K | Relay (1.0) Calculated Property |
| Vc | 1.086 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [888.63; 981.89] | J/mol×K | [796.86; 997.58] |
|
| Cp,gas | 888.63 | J/mol×K | 796.86 | Joback Calculated Property |
| Cp,gas | 906.96 | J/mol×K | 830.31 | Joback Calculated Property |
| Cp,gas | 924.11 | J/mol×K | 863.77 | Joback Calculated Property |
| Cp,gas | 940.14 | J/mol×K | 897.22 | Joback Calculated Property |
| Cp,gas | 955.08 | J/mol×K | 930.67 | Joback Calculated Property |
| Cp,gas | 968.99 | J/mol×K | 964.12 | Joback Calculated Property |
| Cp,gas | 981.89 | J/mol×K | 997.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Phenylpropionic acid, tridec-2-ynyl ester.
Sources
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